SFKKM9011U Structural and Computational Medicinal Chemistry

Volume 2013/2014
Education
MSc in Pharmaceutical Sciences - elective, MSc in Medicinal Chemistry - compulsory, Cand.Scient.Pharm. - elective, Cand.Pharm. - elective
Content
The main part of the course will focus on molecular modelling techniques and their use in modern drug research, illustrated through lectures, exercises, and project work.This covers an introduction to the fundamental principles behind methods in molecular modelling and how to use them for:
  • Investigating bioactive conformations of drug-like molecules
  • Analyzing molecular characteristics
  • Structure-based drug design and ligand-based drug design
  • Pharmacophore development and quantitative structure activity relationships (QSAR)
  • Docking of ligands into the binding pocket of the target protein.
Learning Outcome

Formål / Objective

The course is relevant for research within the drug discovery area and other areas where it is important to:
  • have knowledge about experimental and theoretical methods that can be used to analyze molecular characteristics of biologically important molecules
  • understand the interactions between ligands and biomacromolecules

Målbeskrivelse / Course outcome

At the end of this course, students will

  • have gained an understanding of the characteristics that influence the relationship between molecular structure and biological activity
  • be able to use and critically evaluate results achieved from structure determination of proteins and drug-related compounds
  • be able to use and critically evaluate results obtained with modern computer-based methods for structure-activity analysis of biologically active compounds
  • have gained knowledge of the principles and methods used for rational discovery and development of new or better drugs.
Literature
  • Molecular Modeling, H.-D. Höltje, W. Sippl, D. Rognan, G. Folkers, 3. ed, 2008, Wiley-VCH
  • Supplementary notes (notes with additional information on methods used – to be downloaded from course homepage)
Teaching is organized on the assumption that students have already acquired knowledge in medicinal and biostructural chemistry, including protein structures, homology modelling, biophysical techniques, protein-ligand interactions, and basic organic and physical chemistry. No special skills for computer programming are needed. Software with graphic user interfaces will be used.
•Lectures: 25 hours
•Computer exercises: 20 hours
•Project work: 70 hours
•Supervision during project work: guidelines will be available on the course homepage
•Exam: 0,5 hours
  • Category
  • Hours
  • Exam
  • 21
  • Lectures
  • 25
  • Preparation
  • 70
  • Project work
  • 70
  • Theory exercises
  • 20
  • Total
  • 206
Credit
7,5 ECTS
Type of assessment
Oral examination
Prøveform / Examination type:
Individual oral exam.

Prøvedesign / Examination design
Individual 30-minute oral exam (assessment included) with a presentation of project work (based on the poster) as starting point for the exam, followed by an examination in the methods presented and used during the course, i.e. all the written course material. The student is expected to present:
detailed knowledge of specified topics in the course material,
basic knowledge of the rest of the course material, and
detailed knowledge of own project
Exam registration requirements
The student must hand in a poster (prepared in groups of two students) about the project work in order to qualify for the exam.
Aid
All aids allowed
Marking scale
7-point grading scale
Censorship form
No external censorship
Criteria for exam assesment

Beskrivelse af prøven og bedømmelse / Description of examination and assessment criteria

Karakterbeskrivelse / Description of grades

12 - Excellent performance
The student demonstrates a high-level command of and scientific insight into all aspects of the material.
The student demonstrates in general with a few minor weaknesses:
  • convincing understanding of the characteristics that influence the relationship between molecular structure and biological activity
  • convincing ability to use and critically evaluate results achieved from structure determination of proteins and drug- related compounds
  • convincing ability to use and critically evaluate results obtained with modern computer-based methods for structure-activity analysis of biologically active compounds
  • convincing knowledge of the principles and methods used for rational discovery and development of new or better drugs.
7 - Good performance
The student demonstrates a reasonable level of command of and scientific insight into the material.
The student demonstrates in general with some weaknesses:
  • reasonable understanding of the characteristics that influence the relationship between molecular structure and biological activity
  • reasonable ability to use and critically evaluate results achieved from structure determination of proteins and drug related compounds
  • reasonable ability to use and critically evaluate results obtained with modern computer-based methods for structure-activity analysis of biologically active compounds
  • reasonable knowledge of the principles and methods used for rational discovery and development of new or better drugs
02 - Acceptable performance
The student demonstrates a reasonable level of command of and scientific insight into the material.
The student demonstrates in general with several weaknesses:
  • acceptable understanding of the characteristics that influence the relationship between molecular structure and biological activity
  • acceptable ability to use and critically evaluate results achieved from structure determination of proteins and drug related compounds
  • acceptable ability to use and critically evaluate results obtained with modern computer-based methods for structure-activity analysis of biologically active compounds
  • acceptable knowledge of the principles and methods used for rational discovery and development of new or better drugs.